| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2357781
Max Phase: Preclinical
Molecular Formula: C30H33F4N3O5S
Molecular Weight: 623.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C30H33F4N3O5S/c1-19-15-37(20(2)18-38)29(39)26-14-24(35-43(40,41)25-11-8-23(31)9-12-25)10-13-27(26)42-28(19)17-36(3)16-21-4-6-22(7-5-21)30(32,33)34/h4-14,19-20,28,35,38H,15-18H2,1-3H3/t19-,20-,28-/m1/s1
Standard InChI Key: ZBPKQJKPBAJGFS-NCXSOUSFSA-N
Associated Targets(Human)
Paired box protein Pax-8 1910 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 623.67 | Molecular Weight (Monoisotopic): 623.2077 | AlogP: 5.00 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 8.43 | CX LogP: 3.91 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: -1.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):